1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole

C20H16F3N5S — CID 138038597

IUPAC1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole
SMILESFC(F)(F)Cn1c(-c2ccccc2)cnc1SCc1ncnn1-c1ccccc1
InChIInChI=1S/C20H16F3N5S/c21-20(22,23)13-27-17(15-7-3-1-4-8-15)11-24-19(27)29-12-18-25-14-26-28(18)16-9-5-2-6-10-16/h1-11,14H,12-13H2
InChIKeyANSSVTHKVSPARF-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.99
Rot. Bonds6

About 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole

1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole (PubChem CID 138038597) has the molecular formula C20H16F3N5S and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole
PubChem CID138038597
Molecular FormulaC20H16F3N5S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Name1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole
SMILESFC(F)(F)Cn1c(-c2ccccc2)cnc1SCc1ncnn1-c1ccccc1
InChIInChI=1S/C20H16F3N5S/c21-20(22,23)13-27-17(15-7-3-1-4-8-15)11-24-19(27)29-12-18-25-14-26-28(18)16-9-5-2-6-10-16/h1-11,14H,12-13H2
InChIKeyANSSVTHKVSPARF-UHFFFAOYSA-N
XLogP4.99
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole?
The IUPAC name of 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole (CID 138038597) is 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole.
What is the SMILES notation for 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole?
The canonical SMILES for 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole is FC(F)(F)Cn1c(-c2ccccc2)cnc1SCc1ncnn1-c1ccccc1.
What is the InChIKey of 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole?
The InChIKey is ANSSVTHKVSPARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5S/c21-20(22,23)13-27-17(15-7-3-1-4-8-15)11-24-19(27)29-12-18-25-14-26-28(18)16-9-5-2-6-10-16/h1-11,14H,12-13H2.
What are the key properties of 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole?
1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole has a molecular weight of 415.44 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[[5-phenyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-triazole is sourced from PubChem (CID 138038597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).